CID 5282337

199666-03-0

Structural Information

Molecular Formula
C17H15N3O6S2
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])OC
InChI
InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
InChIKey
NDPBMCKQJOZAQX-UHFFFAOYSA-N
Compound name
3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

54
References

48
Patents

421.04022 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.04750 188.3
[M+Na]+ 444.02944 199.8
[M+NH4]+ 439.07404 193.9
[M+K]+ 460.00338 195.8
[M-H]- 420.03294 193.2
[M+Na-2H]- 442.01489 195.6
[M]+ 421.03967 192.0
[M]- 421.04077 192.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe